2-(hydroxymethyl)-N-(3-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 722933
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1cc(c2ccccc2)ccc1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-14-18-11-4-5-12-21(18)19(23)20-17-10-6-9-16(13-17)15-7-2-1-3-8-15/h1-3,6-10,13,18,22H,4-5,11-12,14H2,(H,20,23)
• InChIKey: LKGSGOPFEZLDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-(3-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-(3-phenylphenyl)piperidine-1-carboxamide
• 别名: N-biphenyl-3-yl-2-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.238305
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1920192
• LogD (pH = 7.4): 3.1920187
• Log P: 3.1920192
• 摩尔折射率: 92.6318 cm^3
• 极化性: 36.41217 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3